USER MOD reduce.3.24.130724 H: found=0, std=0, add=332, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 338 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: B 4 GLN : amide:sc= 0.0467 X(o=0.092,f=-0.18) USER MOD Set 1.2: B 10 HIS : no HE2:sc= 0.0457 K(o=0.092,f=-0.52) USER MOD Single : A 5 GLN : amide:sc= 0 K(o=0,f=-0.79) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.0115 USER MOD Single : A 12 SER OG : rot -170:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.0272 X(o=-0.027,f=-0.078) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.42) USER MOD Single : A 19 TYR OH : rot 24:sc= 0.684 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=-0.078) USER MOD Single : B 1 PHE N :NH3+ -113:sc= 0.0407 (180deg=0) USER MOD Single : B 3 ASN : amide:sc= -0.0159 K(o=-0.016,f=-1.2!) USER MOD Single : B 5 HIS : no HD1:sc= -2.93 K(o=-2.9,f=-5.7!) USER MOD Single : B 9 SER OG : rot -75:sc= 0.181 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 29 N VAL A 3 3.540 2.909 -5.983 1.00 25.00 N ATOM 30 CA VAL A 3 4.223 2.715 -7.270 1.00 25.00 C ATOM 31 C VAL A 3 4.407 1.215 -7.529 1.00 25.00 C ATOM 32 O VAL A 3 4.241 0.740 -8.640 1.00 25.00 O ATOM 33 CB VAL A 3 5.599 3.485 -7.327 1.00 25.00 C ATOM 34 CG1 VAL A 3 6.449 3.246 -6.054 1.00 25.00 C ATOM 35 CG2 VAL A 3 6.409 3.094 -8.581 1.00 25.00 C ATOM 0 HA VAL A 3 3.602 3.137 -8.060 1.00 25.00 H new ATOM 0 HB VAL A 3 5.360 4.547 -7.381 1.00 25.00 H new ATOM 0 HG11 VAL A 3 7.388 3.794 -6.135 1.00 25.00 H new ATOM 0 HG12 VAL A 3 5.900 3.594 -5.179 1.00 25.00 H new ATOM 0 HG13 VAL A 3 6.658 2.181 -5.951 1.00 25.00 H new ATOM 0 HG21 VAL A 3 7.351 3.642 -8.591 1.00 25.00 H new ATOM 0 HG22 VAL A 3 6.612 2.023 -8.564 1.00 25.00 H new ATOM 0 HG23 VAL A 3 5.837 3.341 -9.475 1.00 25.00 H new ATOM 45 N GLU A 4 4.691 0.468 -6.473 1.00 25.00 N ATOM 46 CA GLU A 4 4.876 -0.978 -6.560 1.00 25.00 C ATOM 47 C GLU A 4 3.565 -1.652 -6.957 1.00 25.00 C ATOM 48 O GLU A 4 3.564 -2.608 -7.714 1.00 25.00 O ATOM 49 CB GLU A 4 5.338 -1.490 -5.197 1.00 25.00 C ATOM 50 CG GLU A 4 5.750 -2.949 -5.126 1.00 25.00 C ATOM 51 CD GLU A 4 6.030 -3.374 -3.713 1.00 25.00 C ATOM 52 OE1 GLU A 4 5.836 -2.651 -2.755 1.00 25.00 O ATOM 53 OE2 GLU A 4 6.484 -4.581 -3.609 1.00 25.00 O ATOM 0 H GLU A 4 4.800 0.844 -5.531 1.00 25.00 H new ATOM 0 HA GLU A 4 5.624 -1.212 -7.318 1.00 25.00 H new ATOM 0 HB2 GLU A 4 6.182 -0.881 -4.872 1.00 25.00 H new ATOM 0 HB3 GLU A 4 4.533 -1.328 -4.481 1.00 25.00 H new ATOM 0 HG2 GLU A 4 4.960 -3.572 -5.545 1.00 25.00 H new ATOM 0 HG3 GLU A 4 6.638 -3.107 -5.737 1.00 25.00 H new ATOM 61 N GLN A 5 2.454 -1.128 -6.462 1.00 25.00 N ATOM 62 CA GLN A 5 1.128 -1.664 -6.772 1.00 25.00 C ATOM 63 C GLN A 5 0.862 -1.609 -8.278 1.00 25.00 C ATOM 64 O GLN A 5 0.414 -2.585 -8.874 1.00 25.00 O ATOM 65 CB GLN A 5 0.079 -0.839 -6.018 1.00 25.00 C ATOM 66 CG GLN A 5 -1.338 -1.381 -6.055 1.00 25.00 C ATOM 67 CD GLN A 5 -2.300 -0.450 -5.340 1.00 25.00 C ATOM 68 OE1 GLN A 5 -1.909 0.288 -4.447 1.00 25.00 O ATOM 69 NE2 GLN A 5 -3.541 -0.462 -5.746 1.00 25.00 N ATOM 0 H GLN A 5 2.441 -0.323 -5.836 1.00 25.00 H new ATOM 0 HA GLN A 5 1.075 -2.707 -6.461 1.00 25.00 H new ATOM 0 HB2 GLN A 5 0.389 -0.756 -4.976 1.00 25.00 H new ATOM 0 HB3 GLN A 5 0.073 0.170 -6.430 1.00 25.00 H new ATOM 0 HG2 GLN A 5 -1.654 -1.510 -7.090 1.00 25.00 H new ATOM 0 HG3 GLN A 5 -1.366 -2.366 -5.588 1.00 25.00 H new ATOM 0 HE21 GLN A 5 -3.827 -1.093 -6.494 1.00 25.00 H new ATOM 0 HE22 GLN A 5 -4.225 0.160 -5.315 1.00 25.00 H new ATOM 78 N CYS A 6 1.184 -0.479 -8.895 1.00 25.00 N ATOM 79 CA CYS A 6 0.967 -0.301 -10.332 1.00 25.00 C ATOM 80 C CYS A 6 2.059 -0.960 -11.168 1.00 25.00 C ATOM 81 O CYS A 6 1.923 -1.106 -12.381 1.00 25.00 O ATOM 82 CB CYS A 6 0.903 1.191 -10.662 1.00 25.00 C ATOM 83 SG CYS A 6 -0.348 2.099 -9.690 1.00 25.00 S ATOM 0 H CYS A 6 1.596 0.329 -8.427 1.00 25.00 H new ATOM 0 HA CYS A 6 0.023 -0.785 -10.582 1.00 25.00 H new ATOM 0 HB2 CYS A 6 1.882 1.636 -10.486 1.00 25.00 H new ATOM 0 HB3 CYS A 6 0.685 1.311 -11.723 1.00 25.00 H new ATOM 88 N CYS A 7 3.140 -1.349 -10.513 1.00 25.00 N ATOM 89 CA CYS A 7 4.253 -2.009 -11.181 1.00 25.00 C ATOM 90 C CYS A 7 4.007 -3.524 -11.241 1.00 25.00 C ATOM 91 O CYS A 7 4.249 -4.158 -12.257 1.00 25.00 O ATOM 92 CB CYS A 7 5.549 -1.717 -10.417 1.00 25.00 C ATOM 93 SG CYS A 7 7.069 -2.244 -11.275 1.00 25.00 S ATOM 0 H CYS A 7 3.272 -1.218 -9.510 1.00 25.00 H new ATOM 0 HA CYS A 7 4.340 -1.629 -12.199 1.00 25.00 H new ATOM 0 HB2 CYS A 7 5.609 -0.646 -10.224 1.00 25.00 H new ATOM 0 HB3 CYS A 7 5.504 -2.213 -9.447 1.00 25.00 H new ATOM 98 N THR A 8 3.523 -4.098 -10.145 1.00 25.00 N ATOM 99 CA THR A 8 3.296 -5.547 -10.070 1.00 25.00 C ATOM 100 C THR A 8 1.943 -5.955 -10.666 1.00 25.00 C ATOM 101 O THR A 8 1.787 -7.062 -11.177 1.00 25.00 O ATOM 102 CB THR A 8 3.426 -6.066 -8.600 1.00 25.00 C ATOM 103 OG1 THR A 8 3.562 -7.486 -8.605 1.00 25.00 O ATOM 104 CG2 THR A 8 2.218 -5.707 -7.743 1.00 25.00 C ATOM 0 H THR A 8 3.279 -3.589 -9.296 1.00 25.00 H new ATOM 0 HA THR A 8 4.073 -6.016 -10.673 1.00 25.00 H new ATOM 0 HB THR A 8 4.305 -5.584 -8.171 1.00 25.00 H new ATOM 0 HG1 THR A 8 3.645 -7.810 -7.684 1.00 25.00 H new ATOM 0 HG21 THR A 8 2.361 -6.091 -6.733 1.00 25.00 H new ATOM 0 HG22 THR A 8 2.107 -4.623 -7.706 1.00 25.00 H new ATOM 0 HG23 THR A 8 1.321 -6.149 -8.176 1.00 25.00 H new ATOM 112 N SER A 9 0.975 -5.049 -10.656 1.00 25.00 N ATOM 113 CA SER A 9 -0.330 -5.322 -11.246 1.00 25.00 C ATOM 114 C SER A 9 -0.734 -4.092 -12.036 1.00 25.00 C ATOM 115 O SER A 9 0.048 -3.165 -12.138 1.00 25.00 O ATOM 116 CB SER A 9 -1.364 -5.668 -10.172 1.00 25.00 C ATOM 117 OG SER A 9 -2.551 -6.175 -10.767 1.00 25.00 O ATOM 0 H SER A 9 1.068 -4.119 -10.247 1.00 25.00 H new ATOM 0 HA SER A 9 -0.277 -6.190 -11.904 1.00 25.00 H new ATOM 0 HB2 SER A 9 -0.950 -6.407 -9.486 1.00 25.00 H new ATOM 0 HB3 SER A 9 -1.596 -4.781 -9.583 1.00 25.00 H new ATOM 0 HG SER A 9 -3.201 -6.393 -10.066 1.00 25.00 H new ATOM 123 N ILE A 10 -1.883 -4.101 -12.687 1.00 25.00 N ATOM 124 CA ILE A 10 -2.270 -2.966 -13.527 1.00 25.00 C ATOM 125 C ILE A 10 -3.204 -2.062 -12.742 1.00 25.00 C ATOM 126 O ILE A 10 -4.330 -2.435 -12.420 1.00 25.00 O ATOM 127 CB ILE A 10 -2.963 -3.398 -14.861 1.00 25.00 C ATOM 128 CG1 ILE A 10 -1.991 -4.201 -15.747 1.00 25.00 C ATOM 129 CG2 ILE A 10 -3.386 -2.159 -15.668 1.00 25.00 C ATOM 130 CD1 ILE A 10 -2.255 -5.701 -15.799 1.00 25.00 C ATOM 0 H ILE A 10 -2.559 -4.864 -12.657 1.00 25.00 H new ATOM 0 HA ILE A 10 -1.355 -2.440 -13.801 1.00 25.00 H new ATOM 0 HB ILE A 10 -3.828 -4.005 -14.594 1.00 25.00 H new ATOM 0 HG12 ILE A 10 -2.036 -3.804 -16.761 1.00 25.00 H new ATOM 0 HG13 ILE A 10 -0.976 -4.039 -15.386 1.00 25.00 H new ATOM 0 HG21 ILE A 10 -3.867 -2.475 -16.594 1.00 25.00 H new ATOM 0 HG22 ILE A 10 -4.085 -1.563 -15.081 1.00 25.00 H new ATOM 0 HG23 ILE A 10 -2.506 -1.560 -15.902 1.00 25.00 H new ATOM 0 HD11 ILE A 10 -1.520 -6.178 -16.447 1.00 25.00 H new ATOM 0 HD12 ILE A 10 -2.179 -6.119 -14.795 1.00 25.00 H new ATOM 0 HD13 ILE A 10 -3.256 -5.881 -16.192 1.00 25.00 H new ATOM 142 N CYS A 11 -2.746 -0.852 -12.473 1.00 25.00 N ATOM 143 CA CYS A 11 -3.609 0.158 -11.890 1.00 25.00 C ATOM 144 C CYS A 11 -4.510 0.660 -13.008 1.00 25.00 C ATOM 145 O CYS A 11 -4.034 1.204 -14.002 1.00 25.00 O ATOM 146 CB CYS A 11 -2.793 1.316 -11.316 1.00 25.00 C ATOM 147 SG CYS A 11 -1.991 0.905 -9.735 1.00 25.00 S ATOM 0 H CYS A 11 -1.788 -0.547 -12.648 1.00 25.00 H new ATOM 0 HA CYS A 11 -4.188 -0.264 -11.069 1.00 25.00 H new ATOM 0 HB2 CYS A 11 -2.031 1.610 -12.038 1.00 25.00 H new ATOM 0 HB3 CYS A 11 -3.445 2.177 -11.173 1.00 25.00 H new ATOM 152 N SER A 12 -5.807 0.465 -12.844 1.00 25.00 N ATOM 153 CA SER A 12 -6.785 0.959 -13.802 1.00 25.00 C ATOM 154 C SER A 12 -6.844 2.472 -13.651 1.00 25.00 C ATOM 155 O SER A 12 -6.295 3.017 -12.696 1.00 25.00 O ATOM 156 CB SER A 12 -8.151 0.344 -13.506 1.00 25.00 C ATOM 157 OG SER A 12 -8.552 0.653 -12.179 1.00 25.00 O ATOM 0 H SER A 12 -6.211 -0.035 -12.052 1.00 25.00 H new ATOM 0 HA SER A 12 -6.505 0.689 -14.820 1.00 25.00 H new ATOM 0 HB2 SER A 12 -8.889 0.722 -14.214 1.00 25.00 H new ATOM 0 HB3 SER A 12 -8.107 -0.737 -13.638 1.00 25.00 H new ATOM 0 HG SER A 12 -9.347 0.128 -11.947 1.00 25.00 H new ATOM 163 N LEU A 13 -7.533 3.154 -14.554 1.00 25.00 N ATOM 164 CA LEU A 13 -7.631 4.615 -14.483 1.00 25.00 C ATOM 165 C LEU A 13 -8.213 5.087 -13.142 1.00 25.00 C ATOM 166 O LEU A 13 -7.851 6.138 -12.646 1.00 25.00 O ATOM 167 CB LEU A 13 -8.459 5.154 -15.663 1.00 25.00 C ATOM 168 CG LEU A 13 -9.967 4.835 -15.684 1.00 25.00 C ATOM 169 CD1 LEU A 13 -10.782 6.013 -15.147 1.00 25.00 C ATOM 170 CD2 LEU A 13 -10.413 4.506 -17.103 1.00 25.00 C ATOM 0 H LEU A 13 -8.029 2.731 -15.338 1.00 25.00 H new ATOM 0 HA LEU A 13 -6.621 5.018 -14.552 1.00 25.00 H new ATOM 0 HB2 LEU A 13 -8.345 6.238 -15.686 1.00 25.00 H new ATOM 0 HB3 LEU A 13 -8.022 4.768 -16.584 1.00 25.00 H new ATOM 0 HG LEU A 13 -10.140 3.972 -15.041 1.00 25.00 H new ATOM 0 HD11 LEU A 13 -11.843 5.763 -15.172 1.00 25.00 H new ATOM 0 HD12 LEU A 13 -10.483 6.224 -14.120 1.00 25.00 H new ATOM 0 HD13 LEU A 13 -10.602 6.892 -15.765 1.00 25.00 H new ATOM 0 HD21 LEU A 13 -11.480 4.282 -17.106 1.00 25.00 H new ATOM 0 HD22 LEU A 13 -10.219 5.360 -17.752 1.00 25.00 H new ATOM 0 HD23 LEU A 13 -9.860 3.640 -17.467 1.00 25.00 H new ATOM 182 N TYR A 14 -9.070 4.278 -12.533 1.00 25.00 N ATOM 183 CA TYR A 14 -9.675 4.620 -11.247 1.00 25.00 C ATOM 184 C TYR A 14 -8.638 4.597 -10.126 1.00 25.00 C ATOM 185 O TYR A 14 -8.647 5.433 -9.238 1.00 25.00 O ATOM 186 CB TYR A 14 -10.788 3.622 -10.929 1.00 25.00 C ATOM 187 CG TYR A 14 -11.712 3.385 -12.102 1.00 25.00 C ATOM 188 CD1 TYR A 14 -12.712 4.318 -12.439 1.00 25.00 C ATOM 189 CD2 TYR A 14 -11.582 2.224 -12.895 1.00 25.00 C ATOM 190 CE1 TYR A 14 -13.571 4.097 -13.551 1.00 25.00 C ATOM 191 CE2 TYR A 14 -12.429 2.007 -14.011 1.00 25.00 C ATOM 192 CZ TYR A 14 -13.414 2.944 -14.328 1.00 25.00 C ATOM 193 OH TYR A 14 -14.228 2.727 -15.409 1.00 25.00 O ATOM 0 H TYR A 14 -9.364 3.376 -12.909 1.00 25.00 H new ATOM 0 HA TYR A 14 -10.083 5.628 -11.317 1.00 25.00 H new ATOM 0 HB2 TYR A 14 -10.344 2.674 -10.624 1.00 25.00 H new ATOM 0 HB3 TYR A 14 -11.369 3.989 -10.083 1.00 25.00 H new ATOM 0 HD1 TYR A 14 -12.828 5.213 -11.845 1.00 25.00 H new ATOM 0 HD2 TYR A 14 -10.828 1.492 -12.648 1.00 25.00 H new ATOM 0 HE1 TYR A 14 -14.340 4.815 -13.794 1.00 25.00 H new ATOM 0 HE2 TYR A 14 -12.312 1.119 -14.614 1.00 25.00 H new ATOM 0 HH TYR A 14 -13.983 1.881 -15.838 1.00 25.00 H new ATOM 203 N GLN A 15 -7.724 3.642 -10.193 1.00 25.00 N ATOM 204 CA GLN A 15 -6.650 3.535 -9.207 1.00 25.00 C ATOM 205 C GLN A 15 -5.647 4.661 -9.436 1.00 25.00 C ATOM 206 O GLN A 15 -5.126 5.250 -8.497 1.00 25.00 O ATOM 207 CB GLN A 15 -5.951 2.181 -9.351 1.00 25.00 C ATOM 208 CG GLN A 15 -6.838 0.987 -9.001 1.00 25.00 C ATOM 209 CD GLN A 15 -7.156 0.924 -7.521 1.00 25.00 C ATOM 210 OE1 GLN A 15 -6.264 0.934 -6.689 1.00 25.00 O ATOM 211 NE2 GLN A 15 -8.417 0.849 -7.189 1.00 25.00 N ATOM 0 H GLN A 15 -7.701 2.927 -10.920 1.00 25.00 H new ATOM 0 HA GLN A 15 -7.065 3.615 -8.202 1.00 25.00 H new ATOM 0 HB2 GLN A 15 -5.599 2.072 -10.377 1.00 25.00 H new ATOM 0 HB3 GLN A 15 -5.070 2.168 -8.709 1.00 25.00 H new ATOM 0 HG2 GLN A 15 -7.767 1.048 -9.568 1.00 25.00 H new ATOM 0 HG3 GLN A 15 -6.340 0.066 -9.303 1.00 25.00 H new ATOM 0 HE21 GLN A 15 -9.136 0.843 -7.913 1.00 25.00 H new ATOM 0 HE22 GLN A 15 -8.683 0.796 -6.206 1.00 25.00 H new ATOM 220 N LEU A 16 -5.397 4.965 -10.699 1.00 25.00 N ATOM 221 CA LEU A 16 -4.470 6.028 -11.077 1.00 25.00 C ATOM 222 C LEU A 16 -4.979 7.412 -10.658 1.00 25.00 C ATOM 223 O LEU A 16 -4.185 8.266 -10.303 1.00 25.00 O ATOM 224 CB LEU A 16 -4.177 5.971 -12.581 1.00 25.00 C ATOM 225 CG LEU A 16 -3.309 4.770 -13.012 1.00 25.00 C ATOM 226 CD1 LEU A 16 -3.269 4.645 -14.529 1.00 25.00 C ATOM 227 CD2 LEU A 16 -1.875 4.891 -12.484 1.00 25.00 C ATOM 0 H LEU A 16 -5.827 4.486 -11.491 1.00 25.00 H new ATOM 0 HA LEU A 16 -3.537 5.863 -10.538 1.00 25.00 H new ATOM 0 HB2 LEU A 16 -5.122 5.935 -13.123 1.00 25.00 H new ATOM 0 HB3 LEU A 16 -3.675 6.892 -12.877 1.00 25.00 H new ATOM 0 HG LEU A 16 -3.768 3.879 -12.584 1.00 25.00 H new ATOM 0 HD11 LEU A 16 -2.651 3.791 -14.808 1.00 25.00 H new ATOM 0 HD12 LEU A 16 -4.280 4.500 -14.909 1.00 25.00 H new ATOM 0 HD13 LEU A 16 -2.847 5.554 -14.958 1.00 25.00 H new ATOM 0 HD21 LEU A 16 -1.294 4.027 -12.808 1.00 25.00 H new ATOM 0 HD22 LEU A 16 -1.419 5.801 -12.874 1.00 25.00 H new ATOM 0 HD23 LEU A 16 -1.890 4.930 -11.395 1.00 25.00 H new ATOM 239 N GLU A 17 -6.292 7.622 -10.653 1.00 25.00 N ATOM 240 CA GLU A 17 -6.873 8.895 -10.194 1.00 25.00 C ATOM 241 C GLU A 17 -6.443 9.258 -8.767 1.00 25.00 C ATOM 242 O GLU A 17 -6.374 10.428 -8.426 1.00 25.00 O ATOM 243 CB GLU A 17 -8.404 8.824 -10.221 1.00 25.00 C ATOM 244 CG GLU A 17 -9.029 9.092 -11.578 1.00 25.00 C ATOM 245 CD GLU A 17 -9.023 10.551 -11.941 1.00 25.00 C ATOM 246 OE1 GLU A 17 -9.462 11.423 -11.239 1.00 25.00 O ATOM 247 OE2 GLU A 17 -8.514 10.791 -13.096 1.00 25.00 O ATOM 0 H GLU A 17 -6.979 6.933 -10.960 1.00 25.00 H new ATOM 0 HA GLU A 17 -6.505 9.661 -10.877 1.00 25.00 H new ATOM 0 HB2 GLU A 17 -8.714 7.835 -9.883 1.00 25.00 H new ATOM 0 HB3 GLU A 17 -8.800 9.545 -9.505 1.00 25.00 H new ATOM 0 HG2 GLU A 17 -8.489 8.530 -12.340 1.00 25.00 H new ATOM 0 HG3 GLU A 17 -10.056 8.726 -11.580 1.00 25.00 H new ATOM 255 N ASN A 18 -6.125 8.264 -7.949 1.00 25.00 N ATOM 256 CA ASN A 18 -5.703 8.516 -6.567 1.00 25.00 C ATOM 257 C ASN A 18 -4.406 9.331 -6.485 1.00 25.00 C ATOM 258 O ASN A 18 -4.168 10.024 -5.505 1.00 25.00 O ATOM 259 CB ASN A 18 -5.546 7.202 -5.799 1.00 25.00 C ATOM 260 CG ASN A 18 -6.858 6.481 -5.620 1.00 25.00 C ATOM 261 OD1 ASN A 18 -7.868 7.084 -5.310 1.00 25.00 O ATOM 262 ND2 ASN A 18 -6.851 5.194 -5.823 1.00 25.00 N ATOM 0 H ASN A 18 -6.149 7.279 -8.211 1.00 25.00 H new ATOM 0 HA ASN A 18 -6.491 9.112 -6.106 1.00 25.00 H new ATOM 0 HB2 ASN A 18 -4.848 6.555 -6.330 1.00 25.00 H new ATOM 0 HB3 ASN A 18 -5.110 7.406 -4.821 1.00 25.00 H new ATOM 0 HD21 ASN A 18 -7.713 4.657 -5.723 1.00 25.00 H new ATOM 0 HD22 ASN A 18 -5.984 4.723 -6.082 1.00 25.00 H new ATOM 269 N TYR A 19 -3.570 9.237 -7.513 1.00 25.00 N ATOM 270 CA TYR A 19 -2.301 9.978 -7.561 1.00 25.00 C ATOM 271 C TYR A 19 -2.543 11.484 -7.733 1.00 25.00 C ATOM 272 O TYR A 19 -1.656 12.293 -7.478 1.00 25.00 O ATOM 273 CB TYR A 19 -1.467 9.489 -8.743 1.00 25.00 C ATOM 274 CG TYR A 19 -0.762 8.164 -8.534 1.00 25.00 C ATOM 275 CD1 TYR A 19 -1.448 6.935 -8.663 1.00 25.00 C ATOM 276 CD2 TYR A 19 0.616 8.131 -8.239 1.00 25.00 C ATOM 277 CE1 TYR A 19 -0.761 5.699 -8.510 1.00 25.00 C ATOM 278 CE2 TYR A 19 1.301 6.900 -8.093 1.00 25.00 C ATOM 279 CZ TYR A 19 0.609 5.700 -8.236 1.00 25.00 C ATOM 280 OH TYR A 19 1.294 4.521 -8.103 1.00 25.00 O ATOM 0 H TYR A 19 -3.744 8.654 -8.331 1.00 25.00 H new ATOM 0 HA TYR A 19 -1.778 9.805 -6.620 1.00 25.00 H new ATOM 0 HB2 TYR A 19 -2.117 9.403 -9.614 1.00 25.00 H new ATOM 0 HB3 TYR A 19 -0.719 10.247 -8.977 1.00 25.00 H new ATOM 0 HD1 TYR A 19 -2.506 6.934 -8.880 1.00 25.00 H new ATOM 0 HD2 TYR A 19 1.157 9.058 -8.123 1.00 25.00 H new ATOM 0 HE1 TYR A 19 -1.295 4.765 -8.605 1.00 25.00 H new ATOM 0 HE2 TYR A 19 2.358 6.892 -7.871 1.00 25.00 H new ATOM 0 HH TYR A 19 0.819 3.811 -8.583 1.00 25.00 H new ATOM 290 N CYS A 20 -3.739 11.851 -8.177 1.00 25.00 N ATOM 291 CA CYS A 20 -4.112 13.247 -8.376 1.00 25.00 C ATOM 292 C CYS A 20 -5.505 13.496 -7.799 1.00 25.00 C ATOM 293 O CYS A 20 -6.330 14.209 -8.364 1.00 25.00 O ATOM 294 CB CYS A 20 -4.071 13.580 -9.866 1.00 25.00 C ATOM 295 SG CYS A 20 -4.932 12.385 -10.941 1.00 25.00 S ATOM 0 H CYS A 20 -4.479 11.189 -8.410 1.00 25.00 H new ATOM 0 HA CYS A 20 -3.405 13.894 -7.857 1.00 25.00 H new ATOM 0 HB2 CYS A 20 -4.512 14.565 -10.016 1.00 25.00 H new ATOM 0 HB3 CYS A 20 -3.029 13.646 -10.181 1.00 25.00 H new ATOM 300 N ASN A 21 -5.752 12.889 -6.635 1.00 25.00 N ATOM 301 CA ASN A 21 -7.028 13.041 -5.922 1.00 25.00 C ATOM 302 C ASN A 21 -7.157 14.400 -5.242 1.00 25.00 C ATOM 303 O ASN A 21 -8.115 15.127 -5.361 1.00 25.00 O ATOM 304 CB ASN A 21 -7.246 11.894 -4.917 1.00 25.00 C ATOM 305 CG ASN A 21 -8.498 12.122 -4.123 1.00 25.00 C ATOM 306 OD1 ASN A 21 -8.523 12.694 -3.065 1.00 25.00 O ATOM 307 ND2 ASN A 21 -9.613 11.627 -4.641 1.00 25.00 N ATOM 308 OXT ASN A 21 -6.150 14.730 -4.495 1.00 25.00 O ATOM 0 H ASN A 21 -5.081 12.283 -6.162 1.00 25.00 H new ATOM 0 HA ASN A 21 -7.815 12.988 -6.674 1.00 25.00 H new ATOM 0 HB2 ASN A 21 -7.313 10.945 -5.449 1.00 25.00 H new ATOM 0 HB3 ASN A 21 -6.390 11.823 -4.246 1.00 25.00 H new ATOM 0 HD21 ASN A 21 -10.497 11.730 -4.142 1.00 25.00 H new ATOM 0 HD22 ASN A 21 -9.587 11.143 -5.538 1.00 25.00 H new ATOM 317 N PHE B 1 -7.290 3.404 -23.670 1.00 25.00 N ATOM 318 CA PHE B 1 -6.287 2.943 -22.669 1.00 25.00 C ATOM 319 C PHE B 1 -5.925 1.497 -22.936 1.00 25.00 C ATOM 320 O PHE B 1 -6.769 0.752 -23.402 1.00 25.00 O ATOM 321 CB PHE B 1 -6.876 3.083 -21.258 1.00 25.00 C ATOM 322 CG PHE B 1 -5.844 3.086 -20.161 1.00 25.00 C ATOM 323 CD1 PHE B 1 -5.221 4.289 -19.770 1.00 25.00 C ATOM 324 CD2 PHE B 1 -5.501 1.892 -19.491 1.00 25.00 C ATOM 325 CE1 PHE B 1 -4.265 4.306 -18.723 1.00 25.00 C ATOM 326 CE2 PHE B 1 -4.545 1.898 -18.442 1.00 25.00 C ATOM 327 CZ PHE B 1 -3.929 3.109 -18.059 1.00 25.00 C ATOM 0 H1 PHE B 1 -6.861 4.125 -24.284 1.00 25.00 H new ATOM 0 H2 PHE B 1 -7.600 2.597 -24.248 1.00 25.00 H new ATOM 0 H3 PHE B 1 -8.110 3.812 -23.177 1.00 25.00 H new ATOM 0 HA PHE B 1 -5.387 3.553 -22.747 1.00 25.00 H new ATOM 0 HB2 PHE B 1 -7.450 4.008 -21.205 1.00 25.00 H new ATOM 0 HB3 PHE B 1 -7.574 2.264 -21.084 1.00 25.00 H new ATOM 0 HD1 PHE B 1 -5.475 5.209 -20.275 1.00 25.00 H new ATOM 0 HD2 PHE B 1 -5.971 0.964 -19.780 1.00 25.00 H new ATOM 0 HE1 PHE B 1 -3.795 5.235 -18.435 1.00 25.00 H new ATOM 0 HE2 PHE B 1 -4.289 0.978 -17.938 1.00 25.00 H new ATOM 0 HZ PHE B 1 -3.203 3.118 -17.260 1.00 25.00 H new ATOM 339 N VAL B 2 -4.687 1.100 -22.672 1.00 25.00 N ATOM 340 CA VAL B 2 -4.252 -0.282 -22.881 1.00 25.00 C ATOM 341 C VAL B 2 -3.661 -0.740 -21.563 1.00 25.00 C ATOM 342 O VAL B 2 -2.835 -0.035 -20.986 1.00 25.00 O ATOM 343 CB VAL B 2 -3.171 -0.388 -24.006 1.00 25.00 C ATOM 344 CG1 VAL B 2 -2.705 -1.844 -24.188 1.00 25.00 C ATOM 345 CG2 VAL B 2 -3.729 0.144 -25.338 1.00 25.00 C ATOM 0 H VAL B 2 -3.960 1.717 -22.310 1.00 25.00 H new ATOM 0 HA VAL B 2 -5.094 -0.898 -23.196 1.00 25.00 H new ATOM 0 HB VAL B 2 -2.316 0.218 -23.705 1.00 25.00 H new ATOM 0 HG11 VAL B 2 -1.953 -1.890 -24.976 1.00 25.00 H new ATOM 0 HG12 VAL B 2 -2.275 -2.208 -23.255 1.00 25.00 H new ATOM 0 HG13 VAL B 2 -3.556 -2.467 -24.462 1.00 25.00 H new ATOM 0 HG21 VAL B 2 -2.965 0.063 -26.111 1.00 25.00 H new ATOM 0 HG22 VAL B 2 -4.601 -0.443 -25.627 1.00 25.00 H new ATOM 0 HG23 VAL B 2 -4.017 1.189 -25.220 1.00 25.00 H new ATOM 355 N ASN B 3 -4.101 -1.883 -21.058 1.00 25.00 N ATOM 356 CA ASN B 3 -3.580 -2.369 -19.789 1.00 25.00 C ATOM 357 C ASN B 3 -2.161 -2.841 -19.966 1.00 25.00 C ATOM 358 O ASN B 3 -1.872 -3.682 -20.808 1.00 25.00 O ATOM 359 CB ASN B 3 -4.388 -3.543 -19.245 1.00 25.00 C ATOM 360 CG ASN B 3 -5.747 -3.128 -18.739 1.00 25.00 C ATOM 361 OD1 ASN B 3 -5.932 -2.009 -18.285 1.00 25.00 O ATOM 362 ND2 ASN B 3 -6.700 -4.013 -18.824 1.00 25.00 N ATOM 0 H ASN B 3 -4.802 -2.480 -21.496 1.00 25.00 H new ATOM 0 HA ASN B 3 -3.641 -1.538 -19.087 1.00 25.00 H new ATOM 0 HB2 ASN B 3 -4.509 -4.290 -20.029 1.00 25.00 H new ATOM 0 HB3 ASN B 3 -3.833 -4.017 -18.436 1.00 25.00 H new ATOM 0 HD21 ASN B 3 -7.641 -3.782 -18.505 1.00 25.00 H new ATOM 0 HD22 ASN B 3 -6.505 -4.937 -19.209 1.00 25.00 H new ATOM 369 N GLN B 4 -1.290 -2.328 -19.122 1.00 25.00 N ATOM 370 CA GLN B 4 0.087 -2.761 -19.063 1.00 25.00 C ATOM 371 C GLN B 4 0.519 -2.338 -17.680 1.00 25.00 C ATOM 372 O GLN B 4 -0.025 -1.387 -17.128 1.00 25.00 O ATOM 373 CB GLN B 4 0.939 -2.081 -20.153 1.00 25.00 C ATOM 374 CG GLN B 4 0.916 -0.546 -20.117 1.00 25.00 C ATOM 375 CD GLN B 4 1.696 0.079 -21.255 1.00 25.00 C ATOM 376 OE1 GLN B 4 2.717 0.732 -21.044 1.00 25.00 O ATOM 377 NE2 GLN B 4 1.214 -0.093 -22.459 1.00 25.00 N ATOM 0 H GLN B 4 -1.521 -1.593 -18.453 1.00 25.00 H new ATOM 0 HA GLN B 4 0.207 -3.830 -19.239 1.00 25.00 H new ATOM 0 HB2 GLN B 4 1.971 -2.418 -20.053 1.00 25.00 H new ATOM 0 HB3 GLN B 4 0.589 -2.414 -21.130 1.00 25.00 H new ATOM 0 HG2 GLN B 4 -0.117 -0.202 -20.158 1.00 25.00 H new ATOM 0 HG3 GLN B 4 1.329 -0.203 -19.168 1.00 25.00 H new ATOM 0 HE21 GLN B 4 0.365 -0.641 -22.595 1.00 25.00 H new ATOM 0 HE22 GLN B 4 1.688 0.321 -23.262 1.00 25.00 H new ATOM 386 N HIS B 5 1.465 -3.051 -17.105 1.00 25.00 N ATOM 387 CA HIS B 5 2.019 -2.652 -15.815 1.00 25.00 C ATOM 388 C HIS B 5 2.781 -1.341 -15.994 1.00 25.00 C ATOM 389 O HIS B 5 3.403 -1.115 -17.032 1.00 25.00 O ATOM 390 CB HIS B 5 2.930 -3.746 -15.270 1.00 25.00 C ATOM 391 CG HIS B 5 2.203 -5.021 -14.978 1.00 25.00 C ATOM 392 ND1 HIS B 5 1.044 -5.074 -14.224 1.00 25.00 N ATOM 393 CD2 HIS B 5 2.429 -6.306 -15.339 1.00 25.00 C ATOM 394 CE1 HIS B 5 0.611 -6.326 -14.191 1.00 25.00 C ATOM 395 NE2 HIS B 5 1.441 -7.083 -14.838 1.00 25.00 N ATOM 0 H HIS B 5 1.867 -3.901 -17.500 1.00 25.00 H new ATOM 0 HA HIS B 5 1.215 -2.504 -15.094 1.00 25.00 H new ATOM 0 HB2 HIS B 5 3.723 -3.943 -15.991 1.00 25.00 H new ATOM 0 HB3 HIS B 5 3.410 -3.391 -14.358 1.00 25.00 H new ATOM 0 HD2 HIS B 5 3.263 -6.654 -15.931 1.00 25.00 H new ATOM 0 HE1 HIS B 5 -0.291 -6.663 -13.702 1.00 25.00 H new ATOM 0 HE2 HIS B 5 1.363 -8.094 -14.950 1.00 25.00 H new ATOM 404 N LEU B 6 2.698 -0.470 -15.001 1.00 25.00 N ATOM 405 CA LEU B 6 3.314 0.854 -15.061 1.00 25.00 C ATOM 406 C LEU B 6 4.376 0.984 -13.984 1.00 25.00 C ATOM 407 O LEU B 6 4.070 1.027 -12.797 1.00 25.00 O ATOM 408 CB LEU B 6 2.271 1.950 -14.822 1.00 25.00 C ATOM 409 CG LEU B 6 1.222 2.346 -15.878 1.00 25.00 C ATOM 410 CD1 LEU B 6 1.662 2.072 -17.313 1.00 25.00 C ATOM 411 CD2 LEU B 6 -0.108 1.665 -15.589 1.00 25.00 C ATOM 0 H LEU B 6 2.203 -0.657 -14.129 1.00 25.00 H new ATOM 0 HA LEU B 6 3.754 0.968 -16.052 1.00 25.00 H new ATOM 0 HB2 LEU B 6 1.718 1.663 -13.927 1.00 25.00 H new ATOM 0 HB3 LEU B 6 2.824 2.857 -14.578 1.00 25.00 H new ATOM 0 HG LEU B 6 1.105 3.427 -15.799 1.00 25.00 H new ATOM 0 HD11 LEU B 6 0.872 2.376 -18.000 1.00 25.00 H new ATOM 0 HD12 LEU B 6 2.569 2.637 -17.530 1.00 25.00 H new ATOM 0 HD13 LEU B 6 1.859 1.007 -17.436 1.00 25.00 H new ATOM 0 HD21 LEU B 6 -0.838 1.956 -16.345 1.00 25.00 H new ATOM 0 HD22 LEU B 6 0.025 0.583 -15.610 1.00 25.00 H new ATOM 0 HD23 LEU B 6 -0.465 1.967 -14.605 1.00 25.00 H new ATOM 423 N CYS B 7 5.624 1.085 -14.403 1.00 25.00 N ATOM 424 CA CYS B 7 6.733 1.229 -13.474 1.00 25.00 C ATOM 425 C CYS B 7 7.654 2.331 -13.980 1.00 25.00 C ATOM 426 O CYS B 7 7.723 2.575 -15.187 1.00 25.00 O ATOM 427 CB CYS B 7 7.488 -0.098 -13.370 1.00 25.00 C ATOM 428 SG CYS B 7 8.037 -0.504 -11.682 1.00 25.00 S ATOM 0 H CYS B 7 5.897 1.070 -15.386 1.00 25.00 H new ATOM 0 HA CYS B 7 6.365 1.495 -12.483 1.00 25.00 H new ATOM 0 HB2 CYS B 7 6.846 -0.900 -13.735 1.00 25.00 H new ATOM 0 HB3 CYS B 7 8.358 -0.062 -14.026 1.00 25.00 H new ATOM 433 N GLY B 8 8.341 3.011 -13.075 1.00 25.00 N ATOM 434 CA GLY B 8 9.239 4.084 -13.476 1.00 25.00 C ATOM 435 C GLY B 8 8.516 5.190 -14.225 1.00 25.00 C ATOM 436 O GLY B 8 7.382 5.544 -13.903 1.00 25.00 O ATOM 0 H GLY B 8 8.296 2.843 -12.070 1.00 25.00 H new ATOM 0 HA2 GLY B 8 9.721 4.502 -12.592 1.00 25.00 H new ATOM 0 HA3 GLY B 8 10.029 3.677 -14.107 1.00 25.00 H new ATOM 440 N SER B 9 9.159 5.708 -15.262 1.00 25.00 N ATOM 441 CA SER B 9 8.597 6.776 -16.086 1.00 25.00 C ATOM 442 C SER B 9 7.282 6.402 -16.770 1.00 25.00 C ATOM 443 O SER B 9 6.465 7.270 -17.036 1.00 25.00 O ATOM 444 CB SER B 9 9.628 7.152 -17.144 1.00 25.00 C ATOM 445 OG SER B 9 10.779 6.332 -16.993 1.00 25.00 O ATOM 0 H SER B 9 10.086 5.401 -15.558 1.00 25.00 H new ATOM 0 HA SER B 9 8.367 7.611 -15.424 1.00 25.00 H new ATOM 0 HB2 SER B 9 9.206 7.025 -18.141 1.00 25.00 H new ATOM 0 HB3 SER B 9 9.901 8.203 -17.045 1.00 25.00 H new ATOM 0 HG SER B 9 11.295 6.633 -16.216 1.00 25.00 H new ATOM 451 N HIS B 10 7.049 5.118 -17.024 1.00 25.00 N ATOM 452 CA HIS B 10 5.789 4.693 -17.655 1.00 25.00 C ATOM 453 C HIS B 10 4.590 5.049 -16.778 1.00 25.00 C ATOM 454 O HIS B 10 3.509 5.320 -17.282 1.00 25.00 O ATOM 455 CB HIS B 10 5.790 3.186 -17.935 1.00 25.00 C ATOM 456 CG HIS B 10 6.082 2.843 -19.363 1.00 25.00 C ATOM 457 ND1 HIS B 10 5.114 2.378 -20.263 1.00 25.00 N ATOM 458 CD2 HIS B 10 7.236 2.873 -20.085 1.00 25.00 C ATOM 459 CE1 HIS B 10 5.693 2.165 -21.438 1.00 25.00 C ATOM 460 NE2 HIS B 10 6.964 2.457 -21.351 1.00 25.00 N ATOM 0 H HIS B 10 7.698 4.361 -16.810 1.00 25.00 H new ATOM 0 HA HIS B 10 5.706 5.226 -18.602 1.00 25.00 H new ATOM 0 HB2 HIS B 10 6.531 2.706 -17.296 1.00 25.00 H new ATOM 0 HB3 HIS B 10 4.819 2.773 -17.662 1.00 25.00 H new ATOM 0 HD1 HIS B 10 4.128 2.228 -20.050 1.00 25.00 H new ATOM 0 HD2 HIS B 10 8.204 3.176 -19.715 1.00 25.00 H new ATOM 0 HE1 HIS B 10 5.193 1.807 -22.326 1.00 25.00 H new ATOM 469 N LEU B 11 4.785 5.073 -15.466 1.00 25.00 N ATOM 470 CA LEU B 11 3.710 5.440 -14.545 1.00 25.00 C ATOM 471 C LEU B 11 3.401 6.927 -14.661 1.00 25.00 C ATOM 472 O LEU B 11 2.249 7.325 -14.707 1.00 25.00 O ATOM 473 CB LEU B 11 4.118 5.078 -13.112 1.00 25.00 C ATOM 474 CG LEU B 11 3.087 5.300 -11.992 1.00 25.00 C ATOM 475 CD1 LEU B 11 1.759 4.605 -12.252 1.00 25.00 C ATOM 476 CD2 LEU B 11 3.681 4.760 -10.699 1.00 25.00 C ATOM 0 H LEU B 11 5.671 4.845 -15.015 1.00 25.00 H new ATOM 0 HA LEU B 11 2.807 4.887 -14.804 1.00 25.00 H new ATOM 0 HB2 LEU B 11 4.402 4.026 -13.101 1.00 25.00 H new ATOM 0 HB3 LEU B 11 5.011 5.652 -12.863 1.00 25.00 H new ATOM 0 HG LEU B 11 2.877 6.368 -11.937 1.00 25.00 H new ATOM 0 HD11 LEU B 11 1.077 4.802 -11.425 1.00 25.00 H new ATOM 0 HD12 LEU B 11 1.325 4.984 -13.178 1.00 25.00 H new ATOM 0 HD13 LEU B 11 1.922 3.531 -12.340 1.00 25.00 H new ATOM 0 HD21 LEU B 11 2.971 4.904 -9.885 1.00 25.00 H new ATOM 0 HD22 LEU B 11 3.893 3.697 -10.812 1.00 25.00 H new ATOM 0 HD23 LEU B 11 4.605 5.292 -10.473 1.00 25.00 H new ATOM 488 N VAL B 12 4.443 7.733 -14.767 1.00 25.00 N ATOM 489 CA VAL B 12 4.298 9.180 -14.917 1.00 25.00 C ATOM 490 C VAL B 12 3.583 9.497 -16.235 1.00 25.00 C ATOM 491 O VAL B 12 2.687 10.329 -16.291 1.00 25.00 O ATOM 492 CB VAL B 12 5.702 9.862 -14.894 1.00 25.00 C ATOM 493 CG1 VAL B 12 5.592 11.373 -15.040 1.00 25.00 C ATOM 494 CG2 VAL B 12 6.434 9.511 -13.585 1.00 25.00 C ATOM 0 H VAL B 12 5.411 7.410 -14.752 1.00 25.00 H new ATOM 0 HA VAL B 12 3.704 9.566 -14.088 1.00 25.00 H new ATOM 0 HB VAL B 12 6.272 9.485 -15.743 1.00 25.00 H new ATOM 0 HG11 VAL B 12 6.589 11.814 -15.020 1.00 25.00 H new ATOM 0 HG12 VAL B 12 5.108 11.613 -15.987 1.00 25.00 H new ATOM 0 HG13 VAL B 12 5.000 11.776 -14.218 1.00 25.00 H new ATOM 0 HG21 VAL B 12 7.413 9.990 -13.576 1.00 25.00 H new ATOM 0 HG22 VAL B 12 5.849 9.864 -12.735 1.00 25.00 H new ATOM 0 HG23 VAL B 12 6.558 8.430 -13.516 1.00 25.00 H new ATOM 504 N GLU B 13 3.955 8.782 -17.286 1.00 25.00 N ATOM 505 CA GLU B 13 3.352 8.967 -18.606 1.00 25.00 C ATOM 506 C GLU B 13 1.866 8.614 -18.584 1.00 25.00 C ATOM 507 O GLU B 13 1.055 9.255 -19.245 1.00 25.00 O ATOM 508 CB GLU B 13 4.074 8.080 -19.624 1.00 25.00 C ATOM 509 CG GLU B 13 5.493 8.552 -19.944 1.00 25.00 C ATOM 510 CD GLU B 13 6.285 7.531 -20.719 1.00 25.00 C ATOM 511 OE1 GLU B 13 5.988 6.366 -20.806 1.00 25.00 O ATOM 512 OE2 GLU B 13 7.344 8.014 -21.263 1.00 25.00 O ATOM 0 H GLU B 13 4.677 8.062 -17.254 1.00 25.00 H new ATOM 0 HA GLU B 13 3.452 10.015 -18.888 1.00 25.00 H new ATOM 0 HB2 GLU B 13 4.116 7.060 -19.241 1.00 25.00 H new ATOM 0 HB3 GLU B 13 3.493 8.050 -20.546 1.00 25.00 H new ATOM 0 HG2 GLU B 13 5.443 9.478 -20.517 1.00 25.00 H new ATOM 0 HG3 GLU B 13 6.014 8.780 -19.014 1.00 25.00 H new ATOM 520 N ALA B 14 1.507 7.604 -17.807 1.00 25.00 N ATOM 521 CA ALA B 14 0.115 7.185 -17.707 1.00 25.00 C ATOM 522 C ALA B 14 -0.699 8.230 -16.945 1.00 25.00 C ATOM 523 O ALA B 14 -1.848 8.505 -17.282 1.00 25.00 O ATOM 524 CB ALA B 14 0.035 5.834 -17.005 1.00 25.00 C ATOM 0 H ALA B 14 2.156 7.060 -17.238 1.00 25.00 H new ATOM 0 HA ALA B 14 -0.302 7.089 -18.710 1.00 25.00 H new ATOM 0 HB1 ALA B 14 -1.007 5.523 -16.932 1.00 25.00 H new ATOM 0 HB2 ALA B 14 0.595 5.094 -17.576 1.00 25.00 H new ATOM 0 HB3 ALA B 14 0.460 5.918 -16.005 1.00 25.00 H new ATOM 530 N LEU B 15 -0.099 8.801 -15.911 1.00 25.00 N ATOM 531 CA LEU B 15 -0.782 9.783 -15.078 1.00 25.00 C ATOM 532 C LEU B 15 -1.133 11.050 -15.839 1.00 25.00 C ATOM 533 O LEU B 15 -2.175 11.638 -15.585 1.00 25.00 O ATOM 534 CB LEU B 15 0.071 10.131 -13.856 1.00 25.00 C ATOM 535 CG LEU B 15 0.112 9.065 -12.750 1.00 25.00 C ATOM 536 CD1 LEU B 15 1.114 9.447 -11.669 1.00 25.00 C ATOM 537 CD2 LEU B 15 -1.261 8.883 -12.152 1.00 25.00 C ATOM 0 H LEU B 15 0.860 8.602 -15.628 1.00 25.00 H new ATOM 0 HA LEU B 15 -1.718 9.327 -14.756 1.00 25.00 H new ATOM 0 HB2 LEU B 15 1.091 10.322 -14.190 1.00 25.00 H new ATOM 0 HB3 LEU B 15 -0.303 11.060 -13.427 1.00 25.00 H new ATOM 0 HG LEU B 15 0.431 8.121 -13.193 1.00 25.00 H new ATOM 0 HD11 LEU B 15 1.126 8.678 -10.896 1.00 25.00 H new ATOM 0 HD12 LEU B 15 2.107 9.536 -12.109 1.00 25.00 H new ATOM 0 HD13 LEU B 15 0.826 10.401 -11.227 1.00 25.00 H new ATOM 0 HD21 LEU B 15 -1.220 8.125 -11.370 1.00 25.00 H new ATOM 0 HD22 LEU B 15 -1.600 9.827 -11.725 1.00 25.00 H new ATOM 0 HD23 LEU B 15 -1.957 8.565 -12.928 1.00 25.00 H new ATOM 549 N TYR B 16 -0.323 11.430 -16.818 1.00 25.00 N ATOM 550 CA TYR B 16 -0.644 12.598 -17.645 1.00 25.00 C ATOM 551 C TYR B 16 -1.997 12.422 -18.324 1.00 25.00 C ATOM 552 O TYR B 16 -2.792 13.348 -18.387 1.00 25.00 O ATOM 553 CB TYR B 16 0.419 12.818 -18.725 1.00 25.00 C ATOM 554 CG TYR B 16 1.559 13.702 -18.278 1.00 25.00 C ATOM 555 CD1 TYR B 16 1.386 15.098 -18.173 1.00 25.00 C ATOM 556 CD2 TYR B 16 2.823 13.157 -17.969 1.00 25.00 C ATOM 557 CE1 TYR B 16 2.452 15.935 -17.752 1.00 25.00 C ATOM 558 CE2 TYR B 16 3.897 13.997 -17.560 1.00 25.00 C ATOM 559 CZ TYR B 16 3.695 15.377 -17.451 1.00 25.00 C ATOM 560 OH TYR B 16 4.722 16.196 -17.059 1.00 25.00 O ATOM 0 H TYR B 16 0.549 10.959 -17.061 1.00 25.00 H new ATOM 0 HA TYR B 16 -0.672 13.464 -16.983 1.00 25.00 H new ATOM 0 HB2 TYR B 16 0.818 11.852 -19.033 1.00 25.00 H new ATOM 0 HB3 TYR B 16 -0.052 13.262 -19.602 1.00 25.00 H new ATOM 0 HD1 TYR B 16 0.429 15.536 -18.416 1.00 25.00 H new ATOM 0 HD2 TYR B 16 2.978 12.091 -18.044 1.00 25.00 H new ATOM 0 HE1 TYR B 16 2.302 17.001 -17.665 1.00 25.00 H new ATOM 0 HE2 TYR B 16 4.863 13.571 -17.335 1.00 25.00 H new ATOM 0 HH TYR B 16 5.522 15.657 -16.884 1.00 25.00 H new ATOM 570 N LEU B 17 -2.262 11.225 -18.821 1.00 25.00 N ATOM 571 CA LEU B 17 -3.525 10.956 -19.498 1.00 25.00 C ATOM 572 C LEU B 17 -4.703 10.897 -18.537 1.00 25.00 C ATOM 573 O LEU B 17 -5.788 11.371 -18.844 1.00 25.00 O ATOM 574 CB LEU B 17 -3.462 9.622 -20.228 1.00 25.00 C ATOM 575 CG LEU B 17 -2.407 9.473 -21.337 1.00 25.00 C ATOM 576 CD1 LEU B 17 -2.380 8.018 -21.809 1.00 25.00 C ATOM 577 CD2 LEU B 17 -2.693 10.401 -22.519 1.00 25.00 C ATOM 0 H LEU B 17 -1.627 10.428 -18.771 1.00 25.00 H new ATOM 0 HA LEU B 17 -3.676 11.781 -20.194 1.00 25.00 H new ATOM 0 HB2 LEU B 17 -3.286 8.841 -19.488 1.00 25.00 H new ATOM 0 HB3 LEU B 17 -4.441 9.431 -20.667 1.00 25.00 H new ATOM 0 HG LEU B 17 -1.436 9.754 -20.928 1.00 25.00 H new ATOM 0 HD11 LEU B 17 -1.634 7.904 -22.596 1.00 25.00 H new ATOM 0 HD12 LEU B 17 -2.126 7.368 -20.971 1.00 25.00 H new ATOM 0 HD13 LEU B 17 -3.361 7.743 -22.197 1.00 25.00 H new ATOM 0 HD21 LEU B 17 -1.926 10.266 -23.281 1.00 25.00 H new ATOM 0 HD22 LEU B 17 -3.669 10.163 -22.941 1.00 25.00 H new ATOM 0 HD23 LEU B 17 -2.688 11.436 -22.178 1.00 25.00 H new ATOM 589 N VAL B 18 -4.507 10.239 -17.405 1.00 25.00 N ATOM 590 CA VAL B 18 -5.604 9.990 -16.469 1.00 25.00 C ATOM 591 C VAL B 18 -5.983 11.249 -15.709 1.00 25.00 C ATOM 592 O VAL B 18 -7.161 11.553 -15.540 1.00 25.00 O ATOM 593 CB VAL B 18 -5.224 8.864 -15.468 1.00 25.00 C ATOM 594 CG1 VAL B 18 -6.321 8.664 -14.418 1.00 25.00 C ATOM 595 CG2 VAL B 18 -4.993 7.558 -16.229 1.00 25.00 C ATOM 0 H VAL B 18 -3.605 9.867 -17.109 1.00 25.00 H new ATOM 0 HA VAL B 18 -6.467 9.672 -17.054 1.00 25.00 H new ATOM 0 HB VAL B 18 -4.310 9.158 -14.953 1.00 25.00 H new ATOM 0 HG11 VAL B 18 -6.027 7.870 -13.732 1.00 25.00 H new ATOM 0 HG12 VAL B 18 -6.465 9.590 -13.861 1.00 25.00 H new ATOM 0 HG13 VAL B 18 -7.253 8.389 -14.913 1.00 25.00 H new ATOM 0 HG21 VAL B 18 -4.727 6.769 -15.526 1.00 25.00 H new ATOM 0 HG22 VAL B 18 -5.904 7.279 -16.759 1.00 25.00 H new ATOM 0 HG23 VAL B 18 -4.183 7.693 -16.946 1.00 25.00 H new ATOM 605 N CYS B 19 -4.989 11.991 -15.258 1.00 25.00 N ATOM 606 CA CYS B 19 -5.251 13.207 -14.507 1.00 25.00 C ATOM 607 C CYS B 19 -5.575 14.356 -15.460 1.00 25.00 C ATOM 608 O CYS B 19 -6.220 15.339 -15.072 1.00 25.00 O ATOM 609 CB CYS B 19 -4.051 13.537 -13.627 1.00 25.00 C ATOM 610 SG CYS B 19 -3.649 12.159 -12.498 1.00 25.00 S ATOM 0 H CYS B 19 -4.001 11.777 -15.396 1.00 25.00 H new ATOM 0 HA CYS B 19 -6.116 13.056 -13.862 1.00 25.00 H new ATOM 0 HB2 CYS B 19 -3.188 13.758 -14.255 1.00 25.00 H new ATOM 0 HB3 CYS B 19 -4.261 14.435 -13.046 1.00 25.00 H new ATOM 615 N GLY B 20 -5.177 14.218 -16.719 1.00 25.00 N ATOM 616 CA GLY B 20 -5.465 15.246 -17.700 1.00 25.00 C ATOM 617 C GLY B 20 -4.741 16.547 -17.405 1.00 25.00 C ATOM 618 O GLY B 20 -3.687 16.573 -16.770 1.00 25.00 O ATOM 0 H GLY B 20 -4.661 13.414 -17.077 1.00 25.00 H new ATOM 0 HA2 GLY B 20 -5.178 14.890 -18.690 1.00 25.00 H new ATOM 0 HA3 GLY B 20 -6.539 15.429 -17.726 1.00 25.00 H new ATOM 622 N GLU B 21 -5.335 17.646 -17.850 1.00 25.00 N ATOM 623 CA GLU B 21 -4.750 18.982 -17.683 1.00 25.00 C ATOM 624 C GLU B 21 -4.706 19.468 -16.227 1.00 25.00 C ATOM 625 O GLU B 21 -4.118 20.503 -15.947 1.00 25.00 O ATOM 626 CB GLU B 21 -5.542 19.990 -18.520 1.00 25.00 C ATOM 627 CG GLU B 21 -5.436 19.756 -20.025 1.00 25.00 C ATOM 628 CD GLU B 21 -6.258 20.732 -20.815 1.00 25.00 C ATOM 629 OE1 GLU B 21 -7.449 20.795 -20.747 1.00 25.00 O ATOM 630 OE2 GLU B 21 -5.551 21.500 -21.586 1.00 25.00 O ATOM 0 H GLU B 21 -6.232 17.644 -18.336 1.00 25.00 H new ATOM 0 HA GLU B 21 -3.716 18.906 -18.018 1.00 25.00 H new ATOM 0 HB2 GLU B 21 -6.591 19.947 -18.228 1.00 25.00 H new ATOM 0 HB3 GLU B 21 -5.189 20.996 -18.292 1.00 25.00 H new ATOM 0 HG2 GLU B 21 -4.392 19.834 -20.329 1.00 25.00 H new ATOM 0 HG3 GLU B 21 -5.760 18.741 -20.256 1.00 25.00 H new ATOM 638 N ARG B 22 -5.298 18.715 -15.304 1.00 25.00 N ATOM 639 CA ARG B 22 -5.253 19.075 -13.880 1.00 25.00 C ATOM 640 C ARG B 22 -3.840 18.922 -13.335 1.00 25.00 C ATOM 641 O ARG B 22 -3.475 19.556 -12.353 1.00 25.00 O ATOM 642 CB ARG B 22 -6.173 18.168 -13.062 1.00 25.00 C ATOM 643 CG ARG B 22 -7.656 18.336 -13.370 1.00 25.00 C ATOM 644 CD ARG B 22 -8.482 17.340 -12.564 1.00 25.00 C ATOM 645 NE ARG B 22 -8.272 15.964 -13.042 1.00 25.00 N ATOM 646 CZ ARG B 22 -8.713 14.864 -12.445 1.00 25.00 C ATOM 647 NH1 ARG B 22 -9.377 14.884 -11.318 1.00 25.00 N ATOM 648 NH2 ARG B 22 -8.478 13.716 -13.000 1.00 25.00 N ATOM 0 H ARG B 22 -5.812 17.858 -15.509 1.00 25.00 H new ATOM 0 HA ARG B 22 -5.580 20.111 -13.796 1.00 25.00 H new ATOM 0 HB2 ARG B 22 -5.892 17.130 -13.240 1.00 25.00 H new ATOM 0 HB3 ARG B 22 -6.009 18.365 -12.002 1.00 25.00 H new ATOM 0 HG2 ARG B 22 -7.970 19.353 -13.135 1.00 25.00 H new ATOM 0 HG3 ARG B 22 -7.832 18.186 -14.435 1.00 25.00 H new ATOM 0 HD2 ARG B 22 -8.211 17.407 -11.510 1.00 25.00 H new ATOM 0 HD3 ARG B 22 -9.539 17.596 -12.638 1.00 25.00 H new ATOM 0 HE ARG B 22 -7.742 15.846 -13.906 1.00 25.00 H new ATOM 0 HH11 ARG B 22 -9.576 15.773 -10.859 1.00 25.00 H new ATOM 0 HH12 ARG B 22 -9.695 14.011 -10.898 1.00 25.00 H new ATOM 0 HH21 ARG B 22 -7.963 13.670 -13.879 1.00 25.00 H new ATOM 0 HH22 ARG B 22 -8.808 12.858 -12.557 1.00 25.00 H new ATOM 662 N GLY B 23 -3.064 18.051 -13.961 1.00 25.00 N ATOM 663 CA GLY B 23 -1.725 17.767 -13.480 1.00 25.00 C ATOM 664 C GLY B 23 -1.767 16.751 -12.353 1.00 25.00 C ATOM 665 O GLY B 23 -2.832 16.256 -11.988 1.00 25.00 O ATOM 0 H GLY B 23 -3.337 17.533 -14.796 1.00 25.00 H new ATOM 0 HA2 GLY B 23 -1.112 17.387 -14.297 1.00 25.00 H new ATOM 0 HA3 GLY B 23 -1.255 18.687 -13.131 1.00 25.00 H new ATOM 669 N PHE B 24 -0.596 16.409 -11.838 1.00 25.00 N ATOM 670 CA PHE B 24 -0.450 15.417 -10.777 1.00 25.00 C ATOM 671 C PHE B 24 0.953 15.616 -10.232 1.00 25.00 C ATOM 672 O PHE B 24 1.711 16.418 -10.778 1.00 25.00 O ATOM 673 CB PHE B 24 -0.602 13.996 -11.333 1.00 25.00 C ATOM 674 CG PHE B 24 0.422 13.641 -12.362 1.00 25.00 C ATOM 675 CD1 PHE B 24 0.237 14.000 -13.706 1.00 25.00 C ATOM 676 CD2 PHE B 24 1.581 12.940 -11.995 1.00 25.00 C ATOM 677 CE1 PHE B 24 1.202 13.680 -14.674 1.00 25.00 C ATOM 678 CE2 PHE B 24 2.549 12.601 -12.955 1.00 25.00 C ATOM 679 CZ PHE B 24 2.361 12.979 -14.302 1.00 25.00 C ATOM 0 H PHE B 24 0.288 16.814 -12.145 1.00 25.00 H new ATOM 0 HA PHE B 24 -1.213 15.539 -10.008 1.00 25.00 H new ATOM 0 HB2 PHE B 24 -0.539 13.284 -10.510 1.00 25.00 H new ATOM 0 HB3 PHE B 24 -1.595 13.891 -11.770 1.00 25.00 H new ATOM 0 HD1 PHE B 24 -0.658 14.529 -13.999 1.00 25.00 H new ATOM 0 HD2 PHE B 24 1.730 12.658 -10.963 1.00 25.00 H new ATOM 0 HE1 PHE B 24 1.054 13.972 -15.703 1.00 25.00 H new ATOM 0 HE2 PHE B 24 3.433 12.054 -12.664 1.00 25.00 H new ATOM 0 HZ PHE B 24 3.105 12.730 -15.044 1.00 25.00 H new ATOM 689 N PHE B 25 1.324 14.861 -9.211 1.00 25.00 N ATOM 690 CA PHE B 25 2.675 14.918 -8.667 1.00 25.00 C ATOM 691 C PHE B 25 3.225 13.501 -8.599 1.00 25.00 C ATOM 692 O PHE B 25 2.468 12.531 -8.625 1.00 25.00 O ATOM 693 CB PHE B 25 2.675 15.561 -7.274 1.00 25.00 C ATOM 694 CG PHE B 25 2.012 14.714 -6.217 1.00 25.00 C ATOM 695 CD1 PHE B 25 0.612 14.733 -6.055 1.00 25.00 C ATOM 696 CD2 PHE B 25 2.786 13.891 -5.375 1.00 25.00 C ATOM 697 CE1 PHE B 25 -0.012 13.930 -5.071 1.00 25.00 C ATOM 698 CE2 PHE B 25 2.171 13.082 -4.386 1.00 25.00 C ATOM 699 CZ PHE B 25 0.767 13.100 -4.240 1.00 25.00 C ATOM 0 H PHE B 25 0.708 14.199 -8.739 1.00 25.00 H new ATOM 0 HA PHE B 25 3.304 15.532 -9.312 1.00 25.00 H new ATOM 0 HB2 PHE B 25 3.704 15.760 -6.975 1.00 25.00 H new ATOM 0 HB3 PHE B 25 2.167 16.524 -7.328 1.00 25.00 H new ATOM 0 HD1 PHE B 25 0.009 15.367 -6.688 1.00 25.00 H new ATOM 0 HD2 PHE B 25 3.860 13.876 -5.484 1.00 25.00 H new ATOM 0 HE1 PHE B 25 -1.086 13.953 -4.957 1.00 25.00 H new ATOM 0 HE2 PHE B 25 2.774 12.454 -3.747 1.00 25.00 H new ATOM 0 HZ PHE B 25 0.292 12.480 -3.494 1.00 25.00 H new ATOM 709 N TYR B 26 4.538 13.380 -8.523 1.00 25.00 N ATOM 710 CA TYR B 26 5.181 12.077 -8.436 1.00 25.00 C ATOM 711 C TYR B 26 6.437 12.215 -7.595 1.00 25.00 C ATOM 712 O TYR B 26 7.147 13.204 -7.709 1.00 25.00 O ATOM 713 CB TYR B 26 5.543 11.567 -9.832 1.00 25.00 C ATOM 714 CG TYR B 26 6.196 10.209 -9.790 1.00 25.00 C ATOM 715 CD1 TYR B 26 5.417 9.045 -9.648 1.00 25.00 C ATOM 716 CD2 TYR B 26 7.598 10.077 -9.858 1.00 25.00 C ATOM 717 CE1 TYR B 26 6.025 7.769 -9.575 1.00 25.00 C ATOM 718 CE2 TYR B 26 8.211 8.801 -9.786 1.00 25.00 C ATOM 719 CZ TYR B 26 7.418 7.658 -9.645 1.00 25.00 C ATOM 720 OH TYR B 26 8.000 6.419 -9.562 1.00 25.00 O ATOM 0 H TYR B 26 5.184 14.170 -8.520 1.00 25.00 H new ATOM 0 HA TYR B 26 4.499 11.361 -7.977 1.00 25.00 H new ATOM 0 HB2 TYR B 26 4.642 11.516 -10.443 1.00 25.00 H new ATOM 0 HB3 TYR B 26 6.215 12.277 -10.313 1.00 25.00 H new ATOM 0 HD1 TYR B 26 4.341 9.127 -9.594 1.00 25.00 H new ATOM 0 HD2 TYR B 26 8.212 10.959 -9.966 1.00 25.00 H new ATOM 0 HE1 TYR B 26 5.416 6.884 -9.466 1.00 25.00 H new ATOM 0 HE2 TYR B 26 9.286 8.712 -9.840 1.00 25.00 H new ATOM 0 HH TYR B 26 8.974 6.510 -9.628 1.00 25.00 H new